2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;methane;hydrochloride

C17H21ClFN5O3S2 — CID 161446367

IUPAC2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;methane;hydrochloride
SMILESC.CS(=O)(=O)c1ccc(-c2cnc(-n3cnn(C/C(=C\F)CN)c3=O)s2)cc1.Cl
InChIInChI=1S/C16H16FN5O3S2.CH4.ClH/c1-27(24,25)13-4-2-12(3-5-13)14-8-19-15(26-14)21-10-20-22(16(21)23)9-11(6-17)7-18;;/h2-6,8,10H,7,9,18H2,1H3;1H4;1H/b11-6-;;
InChIKeyZXPOAVSVHRLZMC-LEOXJOGCSA-N
MW461.97 g/mol
LogP2.43
Rot. Bonds6

About 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;methane;hydrochloride

2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;methane;hydrochloride (PubChem CID 161446367) has the molecular formula C17H21ClFN5O3S2 and a molecular weight of 461.97 g/mol. Its IUPAC name is 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;methane;hydrochloride.

Molecular Properties

Compound Name2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;methane;hydrochloride
PubChem CID161446367
Molecular FormulaC17H21ClFN5O3S2
Molecular Weight461.97 g/mol
Exact Mass461.08
IUPAC Name2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;methane;hydrochloride
SMILESC.CS(=O)(=O)c1ccc(-c2cnc(-n3cnn(C/C(=C\F)CN)c3=O)s2)cc1.Cl
InChIInChI=1S/C16H16FN5O3S2.CH4.ClH/c1-27(24,25)13-4-2-12(3-5-13)14-8-19-15(26-14)21-10-20-22(16(21)23)9-11(6-17)7-18;;/h2-6,8,10H,7,9,18H2,1H3;1H4;1H/b11-6-;;
InChIKeyZXPOAVSVHRLZMC-LEOXJOGCSA-N
XLogP2.43
TPSA112.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;methane;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;methane;hydrochloride?
The IUPAC name of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;methane;hydrochloride (CID 161446367) is 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;methane;hydrochloride.
What is the SMILES notation for 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;methane;hydrochloride?
The canonical SMILES for 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;methane;hydrochloride is C.CS(=O)(=O)c1ccc(-c2cnc(-n3cnn(C/C(=C\F)CN)c3=O)s2)cc1.Cl.
What is the InChIKey of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;methane;hydrochloride?
The InChIKey is ZXPOAVSVHRLZMC-LEOXJOGCSA-N. The full InChI is InChI=1S/C16H16FN5O3S2.CH4.ClH/c1-27(24,25)13-4-2-12(3-5-13)14-8-19-15(26-14)21-10-20-22(16(21)23)9-11(6-17)7-18;;/h2-6,8,10H,7,9,18H2,1H3;1H4;1H/b11-6-;;.
What are the key properties of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;methane;hydrochloride?
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;methane;hydrochloride has a molecular weight of 461.97 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;methane;hydrochloride is sourced from PubChem (CID 161446367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).